# Waterswap_example

**Repository Path**: quantaosun/Waterswap_example

## Basic Information

- **Project Name**: Waterswap_example
- **Description**: Utilize the Make it rain/protein_ligand  to generate SYS_gaff2.crd and SYS_gaff2.prctop file, then use as input for the waterswap notebook to do a 100 iteration for an estamate binding free energy.
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2022-02-25
- **Last Updated**: 2022-07-11

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# waterswap
Utilize the Make it rain/protein_ligand  to generate SYS_gaff2.crd and SYS_gaff2.prctop file, then use as input for the water swap notebook to do a 100 iteration for an estimated binding free energy.

# You need to run the first several blocks of https://github.com/pablo-arantes/making-it-rain/blob/main/Protein_ligand.ipynb to get two starting files before you could use this notebook.

<img width="1186" alt="image" src="https://user-images.githubusercontent.com/75652473/155684830-f53f212b-b295-4d49-86a0-d3a3e8bf9785.png">